2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one

C19H19ClO — CID 63400405

IUPAC2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)CC1Cc1cccc(Cl)c1
InChIInChI=1S/C19H19ClO/c20-18-8-4-5-14(12-18)11-17-13-16(9-10-19(17)21)15-6-2-1-3-7-15/h1-8,12,16-17H,9-11,13H2
InChIKeyCMZOINOMYCKJHX-UHFFFAOYSA-N
MW298.81 g/mol
LogP5.04
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one

2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one (PubChem CID 63400405) has the molecular formula C19H19ClO and a molecular weight of 298.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one
PubChem CID63400405
Molecular FormulaC19H19ClO
Molecular Weight298.81 g/mol
Exact Mass298.11
IUPAC Name2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)CC1Cc1cccc(Cl)c1
InChIInChI=1S/C19H19ClO/c20-18-8-4-5-14(12-18)11-17-13-16(9-10-19(17)21)15-6-2-1-3-7-15/h1-8,12,16-17H,9-11,13H2
InChIKeyCMZOINOMYCKJHX-UHFFFAOYSA-N
XLogP5.04
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.81
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one (CID 63400405) is 2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one is O=C1CCC(c2ccccc2)CC1Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one?
The InChIKey is CMZOINOMYCKJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO/c20-18-8-4-5-14(12-18)11-17-13-16(9-10-19(17)21)15-6-2-1-3-7-15/h1-8,12,16-17H,9-11,13H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one?
2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one has a molecular weight of 298.81 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-4-phenylcyclohexan-1-one is sourced from PubChem (CID 63400405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).